[1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate

C28H42N4O9 — CID 57394585

IUPAC[1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate
SMILESCCCCCOC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
InChIInChI=1S/C28H42N4O9/c1-4-7-12-16-39-22(41-26(30)36)18-32-24(34)28(6-3,20-13-10-9-11-14-20)23(33)31(27(32)37)17-21(40-25(29)35)19-38-15-8-5-2/h9-11,13-14,21-22H,4-8,12,15-19H2,1-3H3,(H2,29,35)(H2,30,36)
InChIKeyDXCDTAQKDOXTKV-UHFFFAOYSA-N
MW578.66 g/mol
LogP3.03
Rot. Bonds18

About [1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate

[1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate (PubChem CID 57394585) has the molecular formula C28H42N4O9 and a molecular weight of 578.66 g/mol. Its IUPAC name is [1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate.

Molecular Properties

Compound Name[1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate
PubChem CID57394585
Molecular FormulaC28H42N4O9
Molecular Weight578.66 g/mol
Exact Mass578.30
IUPAC Name[1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate
SMILESCCCCCOC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
InChIInChI=1S/C28H42N4O9/c1-4-7-12-16-39-22(41-26(30)36)18-32-24(34)28(6-3,20-13-10-9-11-14-20)23(33)31(27(32)37)17-21(40-25(29)35)19-38-15-8-5-2/h9-11,13-14,21-22H,4-8,12,15-19H2,1-3H3,(H2,29,35)(H2,30,36)
InChIKeyDXCDTAQKDOXTKV-UHFFFAOYSA-N
XLogP3.03
TPSA180.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate?
The IUPAC name of [1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate (CID 57394585) is [1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate.
What is the SMILES notation for [1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate?
The canonical SMILES for [1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate is CCCCCOC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O.
What is the InChIKey of [1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate?
The InChIKey is DXCDTAQKDOXTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O9/c1-4-7-12-16-39-22(41-26(30)36)18-32-24(34)28(6-3,20-13-10-9-11-14-20)23(33)31(27(32)37)17-21(40-25(29)35)19-38-15-8-5-2/h9-11,13-14,21-22H,4-8,12,15-19H2,1-3H3,(H2,29,35)(H2,30,36).
What are the key properties of [1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate?
[1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate has a molecular weight of 578.66 g/mol, XLogP of 3.03, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate is sourced from PubChem (CID 57394585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).